N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide

C45H46ClFN6O4 — CID 177374895

IUPACN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNC(=O)C1CCCCN1Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C45H46ClFN6O4/c1-29-33(30-12-5-4-6-13-30)14-11-15-34(29)38-20-17-31(45(52-38)56-3)27-53-22-9-7-16-40(53)44(54)48-21-8-10-23-57-42-25-35-39(26-41(42)55-2)49-28-50-43(35)51-32-18-19-37(47)36(46)24-32/h4-6,11-15,17-20,24-26,28,40H,7-10,16,21-23,27H2,1-3H3,(H,48,54)(H,49,50,51)
InChIKeyKKDNYTTVCILSRI-UHFFFAOYSA-N
MW789.35 g/mol
LogP9.55
Rot. Bonds15

About N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide

N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide (PubChem CID 177374895) has the molecular formula C45H46ClFN6O4 and a molecular weight of 789.35 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide
PubChem CID177374895
Molecular FormulaC45H46ClFN6O4
Molecular Weight789.35 g/mol
Exact Mass788.33
IUPAC NameN-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNC(=O)C1CCCCN1Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIInChI=1S/C45H46ClFN6O4/c1-29-33(30-12-5-4-6-13-30)14-11-15-34(29)38-20-17-31(45(52-38)56-3)27-53-22-9-7-16-40(53)44(54)48-21-8-10-23-57-42-25-35-39(26-41(42)55-2)49-28-50-43(35)51-32-18-19-37(47)36(46)24-32/h4-6,11-15,17-20,24-26,28,40H,7-10,16,21-23,27H2,1-3H3,(H,48,54)(H,49,50,51)
InChIKeyKKDNYTTVCILSRI-UHFFFAOYSA-N
XLogP9.55
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.35
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide (CID 177374895) is N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCNC(=O)C1CCCCN1Cc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC.
What is the InChIKey of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide?
The InChIKey is KKDNYTTVCILSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46ClFN6O4/c1-29-33(30-12-5-4-6-13-30)14-11-15-34(29)38-20-17-31(45(52-38)56-3)27-53-22-9-7-16-40(53)44(54)48-21-8-10-23-57-42-25-35-39(26-41(42)55-2)49-28-50-43(35)51-32-18-19-37(47)36(46)24-32/h4-6,11-15,17-20,24-26,28,40H,7-10,16,21-23,27H2,1-3H3,(H,48,54)(H,49,50,51).
What are the key properties of N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide?
N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide has a molecular weight of 789.35 g/mol, XLogP of 9.55, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl]-1-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 177374895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).